(4S)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-one

C10H12O2 — CID 145464710

IUPAC(4S)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-one
SMILESO=C1C[C@@H]2OCC3=CCCC1C32
InChIInChI=1S/C10H12O2/c11-8-4-9-10-6(5-12-9)2-1-3-7(8)10/h2,7,9-10H,1,3-5H2/t7?,9-,10?/m0/s1
InChIKeyVNUSEELKPFXIBN-ZAJCDATESA-N
MW164.20 g/mol
LogP1.31
Rot. Bonds

About (4S)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-one

(4S)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-one (PubChem CID 145464710) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (4S)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-one.

Molecular Properties

Compound Name(4S)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-one
PubChem CID145464710
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(4S)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-one
SMILESO=C1C[C@@H]2OCC3=CCCC1C32
InChIInChI=1S/C10H12O2/c11-8-4-9-10-6(5-12-9)2-1-3-7(8)10/h2,7,9-10H,1,3-5H2/t7?,9-,10?/m0/s1
InChIKeyVNUSEELKPFXIBN-ZAJCDATESA-N
XLogP1.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-one?
The IUPAC name of (4S)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-one (CID 145464710) is (4S)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-one.
What is the SMILES notation for (4S)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-one?
The canonical SMILES for (4S)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-one is O=C1C[C@@H]2OCC3=CCCC1C32.
What is the InChIKey of (4S)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-one?
The InChIKey is VNUSEELKPFXIBN-ZAJCDATESA-N. The full InChI is InChI=1S/C10H12O2/c11-8-4-9-10-6(5-12-9)2-1-3-7(8)10/h2,7,9-10H,1,3-5H2/t7?,9-,10?/m0/s1.
What are the key properties of (4S)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-one?
(4S)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-one has a molecular weight of 164.20 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-one is sourced from PubChem (CID 145464710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).